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MMsINC code: MMs00970106

Type: Ionized
Formula: C₂₁H₃₂ClN₄O₂+

SMILES:

Clc1ccc(cc1)CN1CCN(CC(=O)NCCC[NH+]2CCC(CC2)C)C1=O

InChI:

InChI=1/C21H31ClN4O2/c1-17-7-11-24(12-8-17)10-2-9-23-20(27)16-26-14-13-25(21(26)28)15-18-3-5-19(22)6-4-18/h3-6,17H,2,7-16H2,1H3,(H,23,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.3168 kcal/mol

Physical Properties
Molecular Weight: 407.966 g/mol	logS: -3.56059	SlogP: 1.6651	Reactive groups: 0

Topological Properties
Globularity: 0.0394221	Sterimol/B1: 3.30302	Sterimol/B2: 3.71538	Sterimol/B3: 4.50035
Sterimol/B4: 5.91238	Sterimol/L: 23.0868

Surface and Volume Properties
Accessible surface: 736.767	Positive charged surface: 532.734	Negative charged surface: 204.033	Volume: 405.625
Hydrophobic surface: 618.386	Hydrophilic surface: 118.381

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00970105
CHEMDIV-ZINC04931284